ethyl (2Z)-2-chlorotrideca-2,12-dienoate

C15H25ClO2 — CID 102479060

IUPACethyl (2Z)-2-chlorotrideca-2,12-dienoate
SMILESC=CCCCCCCCC/C=C(\Cl)C(=O)OCC
InChIInChI=1S/C15H25ClO2/c1-3-5-6-7-8-9-10-11-12-13-14(16)15(17)18-4-2/h3,13H,1,4-12H2,2H3/b14-13-
InChIKeyYHSLVMCONBVIHZ-YPKPFQOOSA-N
MW272.82 g/mol
LogP4.98
Rot. Bonds11

About ethyl (2Z)-2-chlorotrideca-2,12-dienoate

ethyl (2Z)-2-chlorotrideca-2,12-dienoate (PubChem CID 102479060) has the molecular formula C15H25ClO2 and a molecular weight of 272.82 g/mol. Its IUPAC name is ethyl (2Z)-2-chlorotrideca-2,12-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-2-chlorotrideca-2,12-dienoate
PubChem CID102479060
Molecular FormulaC15H25ClO2
Molecular Weight272.82 g/mol
Exact Mass272.15
IUPAC Nameethyl (2Z)-2-chlorotrideca-2,12-dienoate
SMILESC=CCCCCCCCC/C=C(\Cl)C(=O)OCC
InChIInChI=1S/C15H25ClO2/c1-3-5-6-7-8-9-10-11-12-13-14(16)15(17)18-4-2/h3,13H,1,4-12H2,2H3/b14-13-
InChIKeyYHSLVMCONBVIHZ-YPKPFQOOSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-decenoate, (2E)-
CID 5463904
Ethyl 2-octenoate, (2E)-
CID 5364399
Butyl 2-decenoate
CID 5463906
Methyl dec-2-enoate
CID 81834
Methyl 2-decenoate
CID 5368064
2-Dodecenoic acid, methyl ester, (2E)-
CID 637723
2-Dodecenoic acid, ethyl ester, (2E)-
CID 11287580
Ethyl (2Z)-oct-2-enoate
CID 5352768
Ethyl (E)-2-octenoate
CID 23832
Ethyl (2E,6Z)-dodeca-2,6-dienoate
CID 6438206
ethyl (2E,4E)-undeca-2,4-dienoate
CID 5743469
2-Nonenoic acid, ethyl ester
CID 5364389

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-chlorotrideca-2,12-dienoate?
The IUPAC name of ethyl (2Z)-2-chlorotrideca-2,12-dienoate (CID 102479060) is ethyl (2Z)-2-chlorotrideca-2,12-dienoate.
What is the SMILES notation for ethyl (2Z)-2-chlorotrideca-2,12-dienoate?
The canonical SMILES for ethyl (2Z)-2-chlorotrideca-2,12-dienoate is C=CCCCCCCCC/C=C(\Cl)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-chlorotrideca-2,12-dienoate?
The InChIKey is YHSLVMCONBVIHZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H25ClO2/c1-3-5-6-7-8-9-10-11-12-13-14(16)15(17)18-4-2/h3,13H,1,4-12H2,2H3/b14-13-.
What are the key properties of ethyl (2Z)-2-chlorotrideca-2,12-dienoate?
ethyl (2Z)-2-chlorotrideca-2,12-dienoate has a molecular weight of 272.82 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-chlorotrideca-2,12-dienoate is sourced from PubChem (CID 102479060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).